(3'E)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one

• ChemBase编号: 181467
• 分子式: C26H28O3
• 平均质量: 388.49872
• 单一同位素质量: 388.20384476
• SMILES: C12(C(=O)/C(=C/c3ccccc3)/CC2)C(OC2(C(C1)CCCC2)O)c1ccccc1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/CCC21CC1CCCCC1(OC2c1ccccc1)O
• InChI: InChI=1S/C26H28O3/c27-23-21(17-19-9-3-1-4-10-19)14-16-25(23)18-22-13-7-8-15-26(22,28)29-24(25)20-11-5-2-6-12-20/h1-6,9-12,17,22,24,28H,7-8,13-16,18H2/b21-17+
• InChIKey: NKLXMIJMKFCEFM-HEHNFIMWSA-N

名称和登记号

名称

• IUPAC标准名: (3'E)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one
• IUPAC传统名: (3'E)-8a-hydroxy-2-phenyl-3'-(phenylmethylidene)-hexahydro-2H-spiro[1-benzopyran-3,1'-cyclopentane]-2'-one

登记号

• PubChem SID: 164237377
• PubChem CID: 6156911

理论计算性质

• Acid pKa: 11.836404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.0668807
• LogD (pH = 7.4): 6.066865
• Log P: 6.0668807
• 摩尔折射率: 114.3925 cm^3
• 极化性: 44.74511 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds